OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Picrate


Physiochemical Properties
Molecular Weight 228.096 nRot 3
Heavy Atom Molecular Weight 226.08 nRig 9
Exact Molecular Weight 227.99 nRing 1
Solubility: LogS -2.355 nHRing 0
Solubility: LogP 1.673 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 2 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 20.2676
nHD 0 BPOL 6.37241
Medicinal Chemistry Properties
QED 0.602
Synth 2.304
Natural Product Likeliness -0.68
NR-PPAR-gamma 0.187
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -4.501
Distribution
MDCK 0.000581372
BBB 0.827
PPB 0.980943
VDSS 1.11
Metabolism
FU 0.0522863
CYP1A2-inh 0.88
CYP1A2-sub 0.078
CYP2c19-inh 0.495
CYP2c19-sub 0.075
CYP2c9-inh 0.533
CYP2c9-sub 0.825
CYP2d6-inh 0.585
CYP2d6-sub 0.187
CYP3a4-inh 0.14
CYP3a4-sub 0.044
Excretion
CL 3.481
T12 0.569
Toxicity
hERG 0.304
Ames 0.957
ROA 0.765
SkinSen 0.951
Carcinogencity 0.611
EI 0.762
Respiratory 0.906
NR-Aromatase 0.822
Antiviral Prediction
Antiviral No
Prediction 0.682746
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